CID 3085771

72252-47-2

Structural Information

Molecular Formula

C₆H₁₀O₄

SMILES

C1C2(COC(O1)OC2)CO

InChI

InChI=1S/C6H10O4/c7-1-6-2-8-5(9-3-6)10-4-6/h5,7H,1-4H2

InChIKey

WABHYJTYGYNPTR-UHFFFAOYSA-N

Compound name

2,6,7-trioxabicyclo[2.2.2]octan-4-ylmethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 73
Patents: 146.0579 Da
Monoisotopic Mass: -1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	147.06518	122.3
[M+Na]+	169.04712	127.8
[M-H]-	145.05062	120.3
[M+NH4]+	164.09172	145.3
[M+K]+	185.02106	130.8
[M+H-H2O]+	129.05516	118.4
[M+HCOO]-	191.05610	132.1
[M+CH3COO]-	205.07175	134.6
[M+Na-2H]-	167.03257	139.2
[M]+	146.05735	126.5
[M]-	146.05845	126.5

Literature stripe

literature stripe

Patent stripe

patents stripe